N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]heptoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide

C53H79ClN10O4S — CID 171070787

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]heptoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(CCCCCCCOC3CCN(C4NCC(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)CN4)CC3)cc2)C2C(C)C(C)SC2N2C(C)NNC12
InChIInChI=1S/C53H79ClN10O4S/c1-9-56-43(65)28-42-46-62-61-34(4)64(46)48-44(32(2)33(3)69-48)45(59-42)36-18-16-35(17-19-36)15-13-11-10-12-14-26-67-39-22-24-63(25-23-39)51-57-30-38(31-58-51)47(66)60-49-52(5,6)50(53(49,7)8)68-40-21-20-37(29-55)41(54)27-40/h16-21,27,32-34,38-39,42,44,46,48-51,57-58,61-62H,9-15,22-26,28,30-31H2,1-8H3,(H,56,65)(H,60,66)/t32?,33?,34?,38?,42-,44?,46?,48?,49?,50?,51?/m0/s1
InChIKeyNBGLAMBBDZWOKC-OTFLHQSESA-N
MW987.80 g/mol
LogP6.77
Rot. Bonds18

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]heptoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]heptoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide (PubChem CID 171070787) has the molecular formula C53H79ClN10O4S and a molecular weight of 987.80 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]heptoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]heptoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide
PubChem CID171070787
Molecular FormulaC53H79ClN10O4S
Molecular Weight987.80 g/mol
Exact Mass986.57
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]heptoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(CCCCCCCOC3CCN(C4NCC(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)CN4)CC3)cc2)C2C(C)C(C)SC2N2C(C)NNC12
InChIInChI=1S/C53H79ClN10O4S/c1-9-56-43(65)28-42-46-62-61-34(4)64(46)48-44(32(2)33(3)69-48)45(59-42)36-18-16-35(17-19-36)15-13-11-10-12-14-26-67-39-22-24-63(25-23-39)51-57-30-38(31-58-51)47(66)60-49-52(5,6)50(53(49,7)8)68-40-21-20-37(29-55)41(54)27-40/h16-21,27,32-34,38-39,42,44,46,48-51,57-58,61-62H,9-15,22-26,28,30-31H2,1-8H3,(H,56,65)(H,60,66)/t32?,33?,34?,38?,42-,44?,46?,48?,49?,50?,51?/m0/s1
InChIKeyNBGLAMBBDZWOKC-OTFLHQSESA-N
XLogP6.77
TPSA167.41 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500987.80
LogP ≤ 56.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]heptoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]heptoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]heptoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide (CID 171070787) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]heptoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]heptoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]heptoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide is CCNC(=O)C[C@@H]1N=C(c2ccc(CCCCCCCOC3CCN(C4NCC(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)CN4)CC3)cc2)C2C(C)C(C)SC2N2C(C)NNC12.
What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]heptoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide?
The InChIKey is NBGLAMBBDZWOKC-OTFLHQSESA-N. The full InChI is InChI=1S/C53H79ClN10O4S/c1-9-56-43(65)28-42-46-62-61-34(4)64(46)48-44(32(2)33(3)69-48)45(59-42)36-18-16-35(17-19-36)15-13-11-10-12-14-26-67-39-22-24-63(25-23-39)51-57-30-38(31-58-51)47(66)60-49-52(5,6)50(53(49,7)8)68-40-21-20-37(29-55)41(54)27-40/h16-21,27,32-34,38-39,42,44,46,48-51,57-58,61-62H,9-15,22-26,28,30-31H2,1-8H3,(H,56,65)(H,60,66)/t32?,33?,34?,38?,42-,44?,46?,48?,49?,50?,51?/m0/s1.
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]heptoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]heptoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide has a molecular weight of 987.80 g/mol, XLogP of 6.77, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]heptoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 171070787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).